CID 291893

2,3,4-trichlorobutyl acetate

Structural Information

Molecular Formula
C6H9Cl3O2
SMILES
CC(=O)OCC(C(CCl)Cl)Cl
InChI
InChI=1S/C6H9Cl3O2/c1-4(10)11-3-6(9)5(8)2-7/h5-6H,2-3H2,1H3
InChIKey
YJZNPEOYUFNCNW-UHFFFAOYSA-N
Compound name
2,3,4-trichlorobutyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

217.96681 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.97409 138.2
[M+Na]+ 240.95603 146.2
[M-H]- 216.95953 137.1
[M+NH4]+ 236.00063 157.8
[M+K]+ 256.92997 142.5
[M+H-H2O]+ 200.96407 136.6
[M+HCOO]- 262.96501 145.1
[M+CH3COO]- 276.98066 186.4
[M+Na-2H]- 238.94148 139.8
[M]+ 217.96626 142.3
[M]- 217.96736 142.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe